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yang17382新蟲 (正式寫手)
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[求助]
鄰苯二甲酸無序，處理不了，求解決 已有2人參與
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鄰苯二甲酸無序，處理不了，求解決 鏈接: https://pan.baidu.com/s/15tPIAGpzYvbYB9gd9nngog 提取碼: ypaf 復(fù)制這段內(nèi)容后打開百度網(wǎng)盤手機(jī)App，操作更方便哦 |
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yang173824樓2022-10-25 09:32:00
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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保存成res，氫鍵自己調(diào)下 ======================================== TITL 20221022c_auto_a.res in Pbca 20221022c_auto.res created by SHELXL-2019/2 at 14:22:01 on 24-Oct-2022 REM Old TITL 20221022c_auto_b.res in P2(1)2(1)2(1) REM SHELXT solution in Pbca REM R1 0.186, Rweak 0.010, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C51 N13 O15 Zn CELL 1.54184 18.0588 18.4945 33.626 90 90 90 ZERR 8 0.0003 0.0003 0.0005 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cl N O Zn UNIT 384 512 8 32 192 8 SADI O5 C026 O6 C026 SADI O3 C3 O9 C3 SADI Zn01 H00e Zn01 H00f SADI Zn01 H00g Zn01 H00h L.S. 10 PLAN 6 SIZE 0.1 0.2 0.3 TEMP -173.13(10) CONF BOND $H MORE -1 fmap 2 acta SIZE 0.1 0.12 0.13 REM <olex2.extras> REM <HklSrc "%.\\20221022c_auto.hkl"> REM </olex2.extras> WGHT 0.083500 70.057205 FVAR 0.07434 0.62092 ZN01 6 0.498379 0.541194 0.628884 11.00000 0.02323 0.02524 = 0.02372 0.00224 -0.00010 -0.00060 PART 1 CL00 3 0.661563 0.588631 0.520322 21.00000 0.07429 0.03767 = 0.04723 0.00498 -0.01652 -0.01428 PART 0 O003 5 0.431186 0.570655 0.581186 11.00000 0.02527 0.02525 = 0.02727 0.00325 -0.00081 0.00059 AFIX 7 H00A 2 0.408844 0.611098 0.586700 11.00000 -1.50000 H00B 2 0.458726 0.580670 0.560659 11.00000 -1.50000 AFIX 0 O004 5 0.569849 0.511245 0.673740 11.00000 0.02609 0.02616 = 0.02450 0.00039 0.00006 0.00115 AFIX 7 H00C 2 0.544949 0.504514 0.695600 11.00000 -1.50000 H00D 2 0.588691 0.469026 0.668309 11.00000 -1.50000 AFIX 0 O005 5 0.649415 1.391614 0.656581 11.00000 0.03426 0.02363 = 0.03523 0.00016 -0.00245 0.00117 AFIX 6 O006 5 0.415047 0.571214 0.667287 11.00000 0.03425 0.02761 = 0.02910 0.00448 0.00616 0.00496 H00E 2 0.402214 0.616233 0.670092 11.00000 -1.50000 H00F 2 0.412085 0.553099 0.691098 11.00000 -1.50000 AFIX 0 O007 5 0.357268 -0.306822 0.594777 11.00000 0.03899 0.02326 = 0.03058 -0.00212 0.00142 0.00493 AFIX 6 O008 5 0.575820 0.507055 0.586937 11.00000 0.03277 0.03373 = 0.02839 0.00414 0.00825 0.00315 H00G 2 0.590953 0.463149 0.582377 11.00000 -1.50000 H00H 2 0.599155 0.533258 0.569489 11.00000 -1.50000 AFIX 0 O009 5 0.617268 1.369444 0.593859 11.00000 0.04748 0.03377 = 0.02926 0.00209 -0.00078 0.00959 O00A 5 0.367667 -0.291649 0.660128 11.00000 0.06368 0.03309 = 0.02796 0.00075 -0.00014 0.01698 AFIX 6 O00B 5 0.558350 0.303669 0.528582 11.00000 0.04709 0.04848 = 0.03224 0.00061 0.00129 0.00219 H00I 2 0.597606 0.324119 0.518672 11.00000 -1.50000 H00J 2 0.563394 0.308375 0.554194 11.00000 -1.50000 AFIX 6 O00C 5 0.501404 0.575477 0.508765 11.00000 0.04491 0.05990 = 0.02889 0.00750 0.00152 -0.00410 H00K 2 0.469567 0.567309 0.527645 11.00000 -1.50000 H00L 2 0.482156 0.605024 0.491465 11.00000 -1.50000 AFIX 0 N00D 4 0.455453 0.428446 0.626131 11.00000 0.02558 0.02078 = 0.02803 0.00121 0.00170 -0.00248 N00E 4 0.277057 0.085948 0.611272 11.00000 0.02569 0.02046 = 0.03757 0.00045 -0.00309 0.00335 N00F 4 0.541131 0.653927 0.629417 11.00000 0.02912 0.02337 = 0.02828 0.00366 -0.00101 -0.00146 AFIX 6 O00G 5 0.316068 0.692323 0.516158 11.00000 0.04087 0.08780 = 0.03012 0.00490 -0.00491 -0.00018 H00N 2 0.324672 0.698337 0.541390 11.00000 -1.50000 H00P 2 0.351169 0.716339 0.504336 11.00000 -1.50000 AFIX 0 N00H 4 0.722656 0.995651 0.632586 11.00000 0.02480 0.02500 = 0.03995 0.00070 -0.00625 0.00382 O1 5 0.640686 0.498852 0.778435 11.00000 0.03778 0.05942 = 0.04961 -0.00233 0.00333 0.00832 AFIX 6 O00J 5 0.680680 0.380094 0.736732 11.00000 0.06650 0.06206 = 0.04582 -0.01094 -0.01264 0.00591 H00R 2 0.674518 0.358859 0.713891 11.00000 -1.50000 H00S 2 0.698227 0.423387 0.732944 11.00000 -1.50000 AFIX 6 O00K 5 0.386712 0.497580 0.737589 11.00000 0.04470 0.06445 = 0.04790 0.01065 0.00312 0.00107 H00T 2 0.386839 0.451267 0.742090 11.00000 -1.50000 H00U 2 0.428630 0.512780 0.747220 11.00000 -1.50000 AFIX 0 O00L 5 0.531424 0.497236 0.750178 11.00000 0.04412 0.10468 = 0.03656 -0.00693 -0.00116 0.01019 C00M 1 0.397139 0.333414 0.588001 11.00000 0.03338 0.02578 = 0.02436 0.00030 -0.00009 0.00184 AFIX 43 H00M 2 0.377219 0.318490 0.563174 11.00000 -1.20000 AFIX 0 C00N 1 0.321752 -0.191655 0.621879 11.00000 0.02829 0.02184 = 0.02999 -0.00226 0.00170 0.00061 C00O 1 0.426925 0.402841 0.592013 11.00000 0.03290 0.02659 = 0.02372 0.00059 0.00415 0.00115 AFIX 43 H00O 2 0.426993 0.433580 0.569378 11.00000 -1.20000 AFIX 6 O00P 5 0.256839 0.580802 0.743854 11.00000 0.04041 0.10961 = 0.08389 -0.03620 -0.00340 -0.00079 H00V 2 0.221851 0.549822 0.738749 11.00000 -1.50000 H00X 2 0.297553 0.555911 0.741873 11.00000 -1.50000 AFIX 0 C00Q 1 0.678622 0.892853 0.596570 11.00000 0.03513 0.02640 = 0.02910 0.00123 -0.00182 -0.00030 AFIX 43 H00Q 2 0.676782 0.866520 0.572334 11.00000 -1.20000 AFIX 0 C00R 1 0.640316 0.868263 0.629971 11.00000 0.03167 0.02159 = 0.02939 0.00267 -0.00441 0.00492 C00S 1 0.603248 0.795324 0.629796 11.00000 0.03198 0.02810 = 0.02626 -0.00007 -0.00118 0.00194 C00T 1 0.260756 -0.051107 0.612905 11.00000 0.02285 0.01982 = 0.03570 0.00006 -0.00258 -0.00324 C00U 1 0.678440 1.274584 0.628729 11.00000 0.02302 0.03136 = 0.03001 0.00128 0.00057 -0.00161 C00V 1 0.645810 1.350186 0.626550 11.00000 0.02605 0.02747 = 0.03220 0.00421 0.00509 -0.00115 C00W 1 0.325956 -0.154967 0.585411 11.00000 0.04062 0.02457 = 0.02899 0.00006 0.00312 0.00615 AFIX 43 H00W 2 0.349195 -0.177549 0.563317 11.00000 -1.20000 AFIX 0 C00X 1 0.360334 0.212398 0.617836 11.00000 0.02657 0.02671 = 0.02900 0.00164 -0.00016 0.00232 C00Y 1 0.396504 0.285328 0.620672 11.00000 0.02874 0.02669 = 0.02799 -0.00048 0.00127 0.00219 C00Z 1 0.427297 0.311161 0.655842 11.00000 0.03766 0.03209 = 0.02815 0.00215 -0.00322 -0.00444 AFIX 43 H00Z 2 0.428937 0.281228 0.678785 11.00000 -1.20000 AFIX 0 C010 1 0.580104 0.763299 0.594892 11.00000 0.04104 0.03731 = 0.02657 0.00758 -0.00259 -0.00967 AFIX 43 H010 2 0.583862 0.788642 0.570401 11.00000 -1.20000 AFIX 0 C011 1 0.351317 -0.269115 0.626014 11.00000 0.03171 0.02600 = 0.02819 0.00079 0.00163 0.00430 C012 1 0.719583 0.956469 0.599197 11.00000 0.03031 0.03341 = 0.03098 0.00110 -0.00068 0.00360 AFIX 43 H012 2 0.746240 0.972577 0.576510 11.00000 -1.20000 AFIX 0 C013 1 0.327809 0.180678 0.650935 11.00000 0.04615 0.02393 = 0.02994 0.00068 -0.00092 -0.00396 AFIX 43 H013 2 0.334007 0.202164 0.676380 11.00000 -1.20000 AFIX 0 C014 1 0.256976 -0.087619 0.649079 11.00000 0.03021 0.02540 = 0.03334 -0.00673 0.00324 0.00212 AFIX 43 H014 2 0.233102 -0.065241 0.671040 11.00000 -1.20000 AFIX 0 C015 1 0.287762 -0.156882 0.653748 11.00000 0.03776 0.02645 = 0.02710 0.00215 0.00195 0.00279 AFIX 43 H015 2 0.285360 -0.180205 0.678887 11.00000 -1.20000 AFIX 0 C016 1 0.456001 0.381862 0.657252 11.00000 0.03238 0.02347 = 0.02887 0.00218 -0.00244 -0.00336 AFIX 43 H016 2 0.477108 0.397968 0.681567 11.00000 -1.20000 AFIX 0 C017 1 0.311487 0.112795 0.579217 11.00000 0.03579 0.02664 = 0.03223 -0.00339 -0.00039 -0.00086 AFIX 43 H017 2 0.307039 0.088650 0.554395 11.00000 -1.20000 AFIX 0 C018 1 0.286286 0.117811 0.647186 11.00000 0.04089 0.02199 = 0.03362 0.00285 0.00003 -0.00049 AFIX 43 H018 2 0.264107 0.096933 0.670087 11.00000 -1.20000 AFIX 0 C019 1 0.560941 0.685682 0.663195 11.00000 0.05150 0.02810 = 0.02710 0.00127 -0.00207 -0.00099 AFIX 43 H019 2 0.553978 0.660067 0.687396 11.00000 -1.20000 AFIX 0 C01A 1 0.550812 0.692613 0.595861 11.00000 0.04329 0.04228 = 0.02531 0.00352 -0.00285 -0.01449 AFIX 43 H01A 2 0.537058 0.670940 0.571335 11.00000 -1.20000 AFIX 0 C01B 1 0.739449 1.133238 0.633554 11.00000 0.02174 0.02413 = 0.04082 0.00197 -0.00191 -0.00197 C01C 1 0.353673 0.175573 0.581802 11.00000 0.03497 0.02804 = 0.03269 -0.00510 0.00334 -0.00002 AFIX 43 H01C 2 0.378156 0.193520 0.558827 11.00000 -1.20000 AFIX 0 C01D 1 0.640728 0.913100 0.663696 11.00000 0.04764 0.02547 = 0.02856 0.00092 0.00282 0.00137 AFIX 43 H01D 2 0.612307 0.900025 0.686356 11.00000 -1.20000 AFIX 0 C01E 1 0.225713 0.022833 0.606934 11.00000 0.02738 0.02301 = 0.04221 -0.00064 -0.00373 0.00214 AFIX 23 H01B 2 0.203581 0.024431 0.580013 11.00000 -1.20000 H01E 2 0.184920 0.028373 0.626365 11.00000 -1.20000 AFIX 0 C01F 1 0.682251 0.976384 0.664283 11.00000 0.04455 0.02588 = 0.03316 -0.00387 -0.00241 0.00158 AFIX 43 H01F 2 0.681978 1.006159 0.687304 11.00000 -1.20000 AFIX 0 C01G 1 0.591925 0.755860 0.664834 11.00000 0.05847 0.03132 = 0.02663 -0.00061 -0.00771 -0.00417 AFIX 43 H01G 2 0.605097 0.776295 0.689771 11.00000 -1.20000 AFIX 0 C01H 1 0.296151 -0.085178 0.581228 11.00000 0.04071 0.02831 = 0.03029 0.00419 0.00117 0.00138 AFIX 43 H01H 2 0.300206 -0.060885 0.556431 11.00000 -1.20000 AFIX 0 C01I 1 0.690256 1.232978 0.594611 11.00000 0.03868 0.03792 = 0.02861 0.00510 0.00458 0.00380 AFIX 43 H01I 2 0.677390 1.252428 0.569392 11.00000 -1.20000 AFIX 0 C01J 1 0.571463 0.507170 0.778568 11.00000 0.03549 0.04808 = 0.03301 0.00207 0.00254 0.00936 C01K 1 0.492238 0.591631 0.819835 11.00000 0.03149 0.04942 = 0.03002 -0.00437 -0.00048 0.00695 C01L 1 0.698146 1.244751 0.665255 11.00000 0.04394 0.03212 = 0.03111 -0.00307 -0.00690 0.00443 AFIX 43 H01L 2 0.691480 1.272057 0.688915 11.00000 -1.20000 AFIX 6 O01M 5 0.411322 0.773864 0.729083 11.00000 0.15929 0.07536 = 0.05095 -0.01783 -0.03694 0.06999 H01M 2 0.421981 0.739328 0.745682 11.00000 -1.50000 H01Q 2 0.395113 0.751667 0.708005 11.00000 -1.50000 AFIX 0 C01N 1 0.720715 1.163023 0.596637 11.00000 0.03886 0.03686 = 0.03227 -0.00308 0.00478 0.00721 AFIX 43 H01N 2 0.728550 1.136046 0.572966 11.00000 -1.20000 AFIX 0 C01O 1 0.459254 0.609801 0.855893 11.00000 0.03219 0.05738 = 0.03114 -0.01104 -0.00023 0.00731 AFIX 43 H01O 2 0.428502 0.651309 0.857955 11.00000 -1.20000 AFIX 0 C01P 1 0.727862 1.174470 0.667424 11.00000 0.04356 0.03246 = 0.03395 0.00130 -0.01209 0.00349 AFIX 43 H01P 2 0.740255 1.154856 0.692673 11.00000 -1.20000 AFIX 6 O01Q 5 0.323093 0.358742 0.742840 11.00000 0.06016 0.13244 = 0.06968 -0.02949 0.01150 -0.01959 H01R 2 0.283546 0.373348 0.755236 11.00000 -1.50000 H01T 2 0.315928 0.312705 0.739131 11.00000 -1.50000 AFIX 66 PART -1 C9 1 0.608072 1.077945 0.508045 10.50000 0.10385 0.04693 = 0.03159 -0.00477 0.02473 -0.04007 AFIX 43 H9 2 0.655800 1.098380 0.511894 10.50000 -1.20000 AFIX 65 C022 1 0.599488 1.003283 0.506948 10.50000 0.05038 0.03026 = 0.02061 -0.00007 0.00828 -0.01848 AFIX 43 H022 2 0.641351 0.972690 0.510046 10.50000 -1.20000 AFIX 65 C021 1 0.529654 0.973383 0.501316 10.50000 0.02555 0.03782 = 0.02569 0.00670 0.00635 0.00133 C2 1 0.468403 1.018144 0.496782 10.50000 0.07859 0.05080 = 0.02101 0.01222 0.00303 0.01726 C1 1 0.476985 1.092806 0.497880 10.50000 0.07344 0.05372 = 0.03354 0.00960 0.00340 -0.00216 AFIX 43 H1 2 0.435122 1.123398 0.494781 10.50000 -1.20000 AFIX 65 C6 1 0.546819 1.122707 0.503511 10.50000 0.06087 0.02499 = 0.04840 -0.00557 0.02134 -0.00247 AFIX 43 H6 2 0.552684 1.173735 0.504261 10.50000 -1.20000 AFIX 0 PART 0 O01S 5 0.533470 0.661115 0.764452 11.00000 0.07869 0.09057 = 0.08397 0.04135 -0.00078 0.00615 AFIX 147 H01S 2 0.556197 0.624165 0.756574 11.00000 -1.50000 AFIX 0 O2 5 0.420764 0.669779 0.780838 11.00000 0.10198 0.16094 = 0.05170 0.01298 0.00486 0.08626 C01U 1 0.550126 0.488003 0.850868 11.00000 0.03379 0.05178 = 0.03292 0.00188 0.00026 0.00412 AFIX 43 H01U 2 0.581154 0.446643 0.849129 11.00000 -1.20000 AFIX 0 C01V 1 0.537850 0.530567 0.817281 11.00000 0.03553 0.04817 = 0.02881 0.00031 0.00213 0.00679 C01W 1 0.517328 0.505782 0.886641 11.00000 0.03986 0.05943 = 0.02883 0.00557 -0.00038 0.00339 AFIX 43 H01W 2 0.525772 0.476802 0.909522 11.00000 -1.20000 AFIX 6 O01X 5 0.669331 0.705947 0.754662 11.00000 0.08378 0.12355 = 0.05248 0.01184 0.00131 0.01702 H01V 2 0.629632 0.719447 0.742040 11.00000 -1.50000 H01X 2 0.693946 0.745764 0.758493 11.00000 -1.50000 AFIX 0 C01Y 1 0.472170 0.565920 0.889001 11.00000 0.04236 0.06504 = 0.02708 -0.01045 0.00121 0.00147 AFIX 43 H01Y 2 0.449428 0.577685 0.913641 11.00000 -1.20000 AFIX 0 C01Z 1 0.774337 1.058614 0.636359 11.00000 0.02477 0.03148 = 0.05524 -0.00404 -0.00734 0.00262 AFIX 23 H01J 2 0.812405 1.054528 0.615293 11.00000 -1.20000 H01K 2 0.800075 1.054869 0.662273 11.00000 -1.20000 AFIX 6 O020 5 0.681257 0.747177 0.507389 11.00000 0.03994 0.22264 = 0.06296 0.06920 -0.00562 -0.02611 H02A 2 0.653679 0.785721 0.506155 11.00000 -1.50000 H02B 2 0.724861 0.761796 0.499874 11.00000 -1.50000 AFIX 0 C023 1 0.482758 0.643214 0.785486 11.00000 0.05987 0.07269 = 0.03108 -0.00475 0.00669 0.02410 PART -1 C026 1 0.530816 0.887394 0.498698 10.50000 0.05944 0.04797 = 0.01666 0.01095 0.00030 -0.00935 O6 5 0.477741 0.849240 0.486330 10.50000 0.05147 0.03579 = 0.04976 0.00690 -0.00175 0.00116 O5 5 0.590411 0.854743 0.507708 10.50000 0.05693 0.03805 = 0.03587 0.00517 0.00134 0.01429 AFIX 147 H5 2 0.620467 0.884287 0.517681 10.50000 -1.50000 AFIX 0 C3 1 0.391540 0.991552 0.490658 10.50000 0.06298 0.05650 = 0.03405 -0.00338 0.00387 0.03100 O3 5 0.343423 1.041980 0.492435 10.50000 0.04573 0.05517 = 0.04935 -0.00183 0.00482 0.01226 O9 5 0.375400 0.923702 0.484157 10.50000 0.05016 0.05306 = 0.05560 -0.01415 0.01064 0.00455 AFIX 147 H9A 2 0.414386 0.900697 0.479101 10.50000 -1.50000 AFIX 0 PART 2 CL4 3 0.278001 0.545017 0.499687 -21.00000 0.20259 0.18298 = 0.07013 -0.03677 0.03553 -0.14667 HKLF 4 REM 20221022c_auto_a.res in Pbca REM wR2 = 0.2583, GooF = S = 1.099, Restrained GooF = 1.099 for all data REM R1 = 0.0981 for 9945 Fo > 4sig(Fo) and 0.1088 for all 11707 data REM 796 parameters refined using 4 restraints END WGHT 0.0833 70.1123 REM Highest difference peak 1.909, deepest hole -0.803, 1-sigma level 0.117 Q1 1 0.4674 0.3426 0.7559 11.00000 0.05 1.91 Q2 1 0.6194 0.5939 0.5288 11.00000 0.05 1.48 Q3 1 0.5589 0.5499 0.7480 11.00000 0.05 1.46 Q4 1 0.3006 0.5231 0.5023 11.00000 0.05 1.42 Q5 1 0.2594 0.5747 0.4954 11.00000 0.05 1.29 Q6 1 0.4839 0.6999 0.7798 11.00000 0.05 1.25 REM The information below was added by Olex2. REM REM R1 = 0.0981 for 9945 Fo > 4sig(Fo) and 0.1088 for all 157351 data REM 796 parameters refined using n/a restraints REM Highest difference peak 1.91, deepest hole -0.80 REM Mean Shift 0, Max Shift 0.035. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1088 REM R1_gt = 0.0981 REM wR_ref = 0.2583 REM GOOF = 1.099 REM Shift_max = 0.035 REM Shift_mean = 0 REM Reflections_all = 157351 REM Reflections_gt = 9945 REM Parameters = 796 REM Hole = -0.80 REM Peak = 1.91 REM Flack = n/a |
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2樓2022-10-24 14:26:33
yang17382
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3樓2022-10-24 17:40:02
yang17382
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5樓2022-10-27 11:11:44
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